CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02211_p7 (2464)

Formula C₁₃H₁₆N

MW 186.28

InChIKey CSVGVHNFFZWQJU-SQQRXMQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 0.8218

PSA 4.44

MR 60.6107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.71559

PM7_Total_Energy_ev -1990.61783

PM7_Electronic_Energy_ev -13071.40184

PM7_Dipole_Debye 6.35753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.825

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 234.38

PM7_COSMO_Volue_cubic_ang 256.33

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 12.825

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -8.422

PM7_Electronigativity_ev 8.422

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 8.0547449466273

OPENEYE_Name (~{S})-[(1~{R})-indan-1-yl]-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C1c2ccccc2CC1)C

Canonical_SMILES C#CC[N@@H+]([C@@H]1CCc2c1cccc2)C

InChI 1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/p+1/fC13H16N/h14H/q+1

InChI_3D 1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,12,2,3,4,5,6,9,10,13,7,8,11,14/F:m/rA:30cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;;s2;s11s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;/rC:6.8073,-3.6935,0;5.9413,-3.1935,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.7093,-3.0595,0;5.0753,-2.6935,0;4.2093,-2.1935,0;7.2403,-3.9436,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;3.2763,-2.8094,0;4.1423,-3.3095,0;3.4593,-3.4925,0;5.3253,-2.2605,0;4.8253,-3.1265,0;4.4593,-1.7605,0;

Duplicates DB02211_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.sdf

Formula	C₁₃H₁₆N
MW	186.28
InChIKey	CSVGVHNFFZWQJU-SQQRXMQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	0.8218
PSA	4.44
MR	60.6107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.71559
PM7_Total_Energy_ev	-1990.61783
PM7_Electronic_Energy_ev	-13071.40184
PM7_Dipole_Debye	6.35753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.825
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	234.38
PM7_COSMO_Volue_cubic_ang	256.33
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	12.825
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-8.422
PM7_Electronigativity_ev	8.422
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	8.0547449466273
OPENEYE_Name	(~{S})-[(1~{R})-indan-1-yl]-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C1c2ccccc2CC1)C
Canonical_SMILES	C#CC[N@@H+]([C@@H]1CCc2c1cccc2)C
InChI	1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/p+1/fC13H16N/h14H/q+1
InChI_3D	1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,12,2,3,4,5,6,9,10,13,7,8,11,14/F:m/rA:30cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;;s2;s11s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;/rC:6.8073,-3.6935,0;5.9413,-3.1935,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.7093,-3.0595,0;5.0753,-2.6935,0;4.2093,-2.1935,0;7.2403,-3.9436,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;3.2763,-2.8094,0;4.1423,-3.3095,0;3.4593,-3.4925,0;5.3253,-2.2605,0;4.8253,-3.1265,0;4.4593,-1.7605,0;
Duplicates	DB02211_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p7.sdf